LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-11-07 06:33:38 +01:00
Code Releases Activity

Update README.md

Browse Source
This commit is contained in:
Anthony Scemama 2020-11-02 17:07:04 +00:00
parent 201be56c8e
commit 099b9ae8cc
1 changed files with 17 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
README.md
View File

@ -28,8 +28,6 @@ Warnings:
* QMC=Chem is under the GPLv2 license. Any modifications to or
software including (via compiler) GPL-licensed code must also be made available
under the GPL along with build & install instructions.
* Pseudopotentials are about to change in the EZFIO database. Current calculations
will not be compatible with future versions
Requirements
@ -47,40 +45,36 @@ Requirements
* Lapack library, Intel MKL recommended
Most of the dependencies are open-source will be downloaded automatically.
Most of the dependencies are open-source can be downloaded automatically by
going into the `install` directory and running `make`. It will first download
into the `install/Downloads` directory everything that needs to be installed.
The building of the dependencies takes place in the `install/_build`
directory, and the packages that are being installed can be followed by looking
at the log files in this directory. When a package was successfully installed,
a `*.ok` file is created and the log file is deleted.
If you don't have an internet connection available, you can execute the
downloading step on another computer and transfer all the downloaded files
into the `Downloads` directory.
The Fortran and C++ compilers, Python and Bash interpreters and the Lapack
library need to be installed manually by the user.
Installation
------------
The ``make.config`` file contains compiler specific parameters. You should change
them to match your hardware. You can copy the ``make.config.ifort`` or
``make.config.gfortran`` as a starting point.
The ``configure.sh`` script will first download the dependencies by running
``make`` in the ``install/`` directory. The configuration script will work in
the ``install`` directory. It will first download into the
``install/Downloads`` directory everything that needs to be installed.
The building of the dependencies takes place in the ``install/_build``
directory, and the packages that are being installed can be followed by looking
at the log files in this directory. When a package was successfully installed,
a ``*.ok`` file is created and the log file is deleted.
If you don't have an internet connection available, you can execute the
downloading step on another computer and transfer all the downloaded files
into the ``Downloads`` directory.
The `make.config` file contains compiler specific parameters. You should change
them to match your hardware. You can copy the `make.config.ifort` or
`make.config.gfortran` as a starting point.
Before using or compiling QMC=Chem, environment variables need to be loaded. The
environment variables are located in the ``qmcchemrc`` file:
environment variables are located in the `qmcchemrc` file:
```bash
$ source qmcchemrc
```
The ``QMCCHEM_NIC`` environment variable should be set to the proper network interface,
usually ``ib0`` on HPC machines.
The `QMCCHEM_NIC` environment variable should be set to the proper network interface,
usually `ib0` on HPC machines.
To compile the program, run